1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea

C12H22N2O4S3 — CID 18876419

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea
SMILESC=C(CS(=O)(=O)CC)NC(=S)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O4S3/c1-4-14(11-6-7-21(17,18)9-11)12(19)13-10(3)8-20(15,16)5-2/h11H,3-9H2,1-2H3,(H,13,19)
InChIKeyKQBXOSJMDKBWDL-UHFFFAOYSA-N
MW354.52 g/mol
LogP0.32
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea (PubChem CID 18876419) has the molecular formula C12H22N2O4S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea
PubChem CID18876419
Molecular FormulaC12H22N2O4S3
Molecular Weight354.52 g/mol
Exact Mass354.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea
SMILESC=C(CS(=O)(=O)CC)NC(=S)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O4S3/c1-4-14(11-6-7-21(17,18)9-11)12(19)13-10(3)8-20(15,16)5-2/h11H,3-9H2,1-2H3,(H,13,19)
InChIKeyKQBXOSJMDKBWDL-UHFFFAOYSA-N
XLogP0.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-diallyl-N-(1,1-dioxidotetrahydro-3-thienyl)thiourea
CID 2906039
3-{Methyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2905929
3-{Butyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3619233
1-[(2R)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044968
1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044969
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3654188
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-Butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
1-(Dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3785103
3-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3789184

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea (CID 18876419) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea is C=C(CS(=O)(=O)CC)NC(=S)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea?
The InChIKey is KQBXOSJMDKBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S3/c1-4-14(11-6-7-21(17,18)9-11)12(19)13-10(3)8-20(15,16)5-2/h11H,3-9H2,1-2H3,(H,13,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea has a molecular weight of 354.52 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea is sourced from PubChem (CID 18876419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).